Table 5.

Order Parameters, S², for EcoR1 from NMR Experiments and MD Simulations ^a

C1’ atom Base #	Exp		Drude		C36
	S2	SD	s1	s2	s1	s2
1	0.52	0.02	0.54	0.50	0.57	0.31
2	0.78	0.03	0.77	0.80	0.81	0.78
3	0.74	0.03	0.62	0.66	0.60	0.58
4	0.88	0.03	0.83	0.83	0.82	0.81
5	0.84	0.03	0.87	0.88	0.85	0.87
6	N.A.	N.A.	0.84	0.85	0.58	0.60
7	0.92	0.02	0.71	0.71	0.68	0.67
8	0.86	0.02	0.64	0.69	0.82	0.79
9	0.68	0.03	0.63	0.61	0.51	0.56
10	0.85	0.02	0.73	0.74	0.71	0.81
11	0.71	0.02	0.76	0.78	0.66	0.62
12	N.A.	N.A.	0.77	0.79	0.54	0.68
Difference analysis
Average all			−0.07	−0.06	−0.08	−0.10
Average non-terminal			−0.08	−0.06	−0.09	−0.08
Correlation coefficient all			0.70	0.72	0.64	0.71
C3’ atom Base #	Exp		Drude		C36
	S2	SD	s1	s2	s1	s2
1	0.39	0.02	0.50	0.46	0.58	0.33
2	N.A.	N.A.	0.72	0.77	0.83	0.79
3	N.A.	N.A.	0.57	0.60	0.53	0.50
4	N.A.	N.A.	0.82	0.82	0.83	0.83
5	0.90	0.02	0.86	0.87	0.84	0.86
6	0.79	0.03	0.79	0.81	0.36	0.39
7	N.A.	N.A.	0.66	0.72	0.48	0.47
8	0.79	0.03	0.45	0.57	0.78	0.74
9	0.67	0.04	0.45	0.43	0.33	0.42
10	N.A.	N.A.	0.55	0.57	0.58	0.80
11	N.A.	N.A.	0.73	0.76	0.49	0.51
12	0.43	0.05	0.66	0.67	0.48	0.61
Difference analysis
Average all			−0.04	−0.03	−0.10	−0.10
Average non-terminal			−0.15	−0.11	−0.21	−0.18
Correlation coefficient all			0.73	0.84	0.76	0.72
C6/C8 atom Base #	Exp		Drude		C36
	S2	SD	s1	s2	s1	s2
1	0.77	0.04	0.73	0.71	0.69	0.32
2	0.81	0.07	0.84	0.85	0.87	0.85
3	0.92	0.04	0.86	0.85	0.85	0.84
4	N.A.	N.A.	0.89	0.88	0.89	0.89
5	N.A.	N.A.	0.89	0.89	0.90	0.90
6	N.A.	N.A.	0.90	0.90	0.90	0.90
7	0.83	0.02	0.88	0.87	0.86	0.86
8	0.87	0.04	0.85	0.85	0.85	0.85
9	0.79	0.06	0.86	0.87	0.85	0.85
10	0.88	0.04	0.87	0.88	0.88	0.88
11	0.88	0.08	0.85	0.85	0.83	0.83
12	0.91	0.08	0.82	0.82	0.59	0.74
Difference analysis
Average all			−0.01	−0.01	−0.04	−0.07
Average non-terminal			0.00	0.00	−0.01	−0.01
Correlation coefficient all			0.44	0.41	0.11	0.10

^aResults from MD simulations are presented individually for strand 1 (s1) and strand 2 (s2). Experimental data from Duchardt et al. SD indicates the standard deviation in the experimental values. Differences and correlation coefficients calculated over nucleotides for which experimental data are available, excluding the terminal nucleotides.